MIR@Harvard

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31 repositories

orchard
Public
Fireworks-based workflow management for using and benchmarking ML/CIDER XC functionals.
Python
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GNU General Public License v3.0
•1•1•0•2•Updated Jun 11, 2025Jun 11, 2025
nequip
Public
NequIP is a code for building E(3)-equivariant interatomic potentials
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials
Python
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MIT License
•159•740•7•3•Updated Jun 11, 2025Jun 11, 2025
CiderPress
Public
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
Python
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GNU General Public License v3.0
•2•12•0•2•Updated Jun 8, 2025Jun 8, 2025
allegro
Public
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials machine-learning
Python
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MIT License
•57•399•4•1•Updated Jun 4, 2025Jun 4, 2025
allegro-pol
Public
Python
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MIT License
•0•25•2•0•Updated Jun 3, 2025Jun 3, 2025
flare
Public
An open-source Python package for creating fast and accurate interatomic potentials.
kokkos
Python
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MIT License
•71•325•29•2•Updated May 30, 2025May 30, 2025
pair_nequip_allegro
Public
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
machine-learning gpu molecular-dynamics pytorch lammps kokkos
C++
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MIT License
•9•45•7•0•Updated May 28, 2025May 28, 2025
nequip-gh-actions
Public
0•0•0•0•Updated May 1, 2025May 1, 2025
pair_nequip
Public
Deprecated - see `pair_nequip_allegro`
C++
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MIT License
•13•44•13•0•Updated Apr 25, 2025Apr 25, 2025
nequip-tutorial
Public
Jupyter Notebook
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MIT License
•0•0•0•0•Updated Apr 24, 2025Apr 24, 2025
e3nn
Public
A modular framework for neural networks with Euclidean symmetry
Python
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Other
•162•1•0•0•Updated Dec 7, 2024Dec 7, 2024
CiderPressLite
Public
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
Python
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GNU General Public License v3.0
•1•6•0•0•Updated Aug 15, 2024Aug 15, 2024
CiderPress2022
Public
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
Python
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MIT License
•4•9•1•0•Updated Mar 5, 2024Mar 5, 2024
nequip-example-extension
Public
Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.
Python
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MIT License
•1•5•0•0•Updated Oct 27, 2023Oct 27, 2023
labutil
Public
Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
Python
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MIT License
•10•0•0•0•Updated Mar 27, 2023Mar 27, 2023
pytorch_runstats
Public
Running/online statistics for PyTorch
machine-learning metrics pytorch
Python
•1•2•1•1•Updated Mar 20, 2023Mar 20, 2023
nequip_mrs_tutorial
Public
0•0•0•0•Updated Jan 31, 2023Jan 31, 2023
EPA
Public
Electron-phonon averaged approximation
Roff
•6•11•2•0•Updated Aug 24, 2022Aug 24, 2022
FLARE-Tutorials
Public
1•0•0•0•Updated Aug 17, 2022Aug 17, 2022
NDSimulator
Public
An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings
Python
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MIT License
•1•1•0•0•Updated May 28, 2022May 28, 2022
surface-restructuring
Public
Automated surface restructuring event characterization
Jupyter Notebook
•1•3•0•0•Updated Apr 12, 2022Apr 12, 2022
nequip-input-files
Public
Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.
1•13•1•0•Updated Apr 2, 2022Apr 2, 2022
PyfileUtils
Public
Python
•0•0•0•0•Updated Mar 28, 2022Mar 28, 2022
BRAVE
Public
Bloch Representation Analysis and Visualization Environment
Python
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MIT License
•2•8•1•0•Updated Mar 19, 2022Mar 19, 2022
MLmtCV-PLUMED-Plugin
Public
C++
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MIT License
•0•2•0•0•Updated Mar 11, 2022Mar 11, 2022
MLmtCV
Public
Python
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MIT License
•0•0•1•0•Updated Mar 11, 2022Mar 11, 2022
flare_pp
Public
A many-body extension of the FLARE code.
C++
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MIT License
•7•36•8•3•Updated Feb 27, 2022Feb 27, 2022
distmatrix
Public
Simple C++ library for distributed matrices
linear-algebra mpi scalapack distributed mpi-rma
C++
•0•5•0•0•Updated Nov 6, 2021Nov 6, 2021
surfator
Public
"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
molecular-dynamics materials-science site-analysis molecular-dynamics-analysis
Python
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MIT License
•0•1•0•0•Updated Feb 8, 2020Feb 8, 2020
real_harmonics
Public
Mathematica
•0•0•0•0•Updated Nov 10, 2019Nov 10, 2019